| # | Line 50 | Line 50 | template<typename T> NVT<T>::NVT ( SimInfo *theInfo, F | |
|---|---|---|
| 50 | } | |
| 51 | } | |
| 52 | ||
| 53 | – | |
| 54 | – | std::cerr << "building oldVel with \t" << integrableObjects.size() << "\n"; |
| 53 | oldVel = new double[3*integrableObjects.size()]; | |
| 54 | oldJi = new double[3*integrableObjects.size()]; | |
| 55 | } | |
| # | Line 263 | Line 261 | template<typename T> double NVT<T>::getConservedQuanti | |
| 261 | ||
| 262 | fkBT = (double)(info->getNDF() ) * kB * targetTemp; | |
| 263 | ||
| 264 | + | std::cerr << "ndf = " << info->getNDF() << " fkbt = " << fkBT << "\n"; |
| 265 | + | |
| 266 | Energy = tStats->getTotalE(); | |
| 267 | ||
| 268 | thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |